[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate

C58H74N6O16S2 — CID 91044812

About [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 91044812) has the molecular formula C58H74N6O16S2 and a molecular weight of 1197.52 g/mol. Its IUPAC name is [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 91044812
• Molecular Formula: C58H74N6O16S2
• Molecular Weight: 1197.52 g/mol
• Exact Mass: 1196.60
• IUPAC Name: [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2onc(C)c2c1.[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2onc(C)c2c1)C([2H])([2H])[2H]
• InChI: InChI=1S/2C29H37N3O8S/c2*1-18(2)15-32(41(35,36)21-9-10-26-23(14-21)19(3)31-40-26)16-25(33)24(13-20-7-5-4-6-8-20)30-29(34)39-27-17-38-28-22(27)11-12-37-28/h2*4-10,14,18,22,24-25,27-28,33H,11-13,15-17H2,1-3H3,(H,30,34)/t2*22-,24-,25+,27-,28+/m00/s1/i1D3,2D3,15D2,17D2,18D,27D;1D3,2D3,17D2,18D,27D
• InChIKey: RLQUJUNESBJFCI-FCCPHEDTSA-N
• XLogP: 6.49
• TPSA: 280.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate (CID 91044812) is [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2onc(C)c2c1.[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2onc(C)c2c1)C([2H])([2H])[2H].

What is the InChIKey of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is RLQUJUNESBJFCI-FCCPHEDTSA-N. The full InChI is InChI=1S/2C29H37N3O8S/c2*1-18(2)15-32(41(35,36)21-9-10-26-23(14-21)19(3)31-40-26)16-25(33)24(13-20-7-5-4-6-8-20)30-29(34)39-27-17-38-28-22(27)11-12-37-28/h2*4-10,14,18,22,24-25,27-28,33H,11-13,15-17H2,1-3H3,(H,30,34)/t2*22-,24-,25+,27-,28+/m00/s1/i1D3,2D3,15D2,17D2,18D,27D;1D3,2D3,17D2,18D,27D.

What are the key properties of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 1197.52 g/mol, XLogP of 6.49, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-methyl-1,2-benzoxazol-5-yl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 91044812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).